2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid

C11H14N2O4 — CID 174980838

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=C(C(=O)O)C=CC=N1
InChIInChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-7-8(9(14)15)5-4-6-12-13/h4-7H,1-3H3,(H,14,15)
InChIKeyKPVKGISUWWJJJD-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.75
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid (PubChem CID 174980838) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid
PubChem CID174980838
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=C(C(=O)O)C=CC=N1
InChIInChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-7-8(9(14)15)5-4-6-12-13/h4-7H,1-3H3,(H,14,15)
InChIKeyKPVKGISUWWJJJD-UHFFFAOYSA-N
XLogP1.75
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
1-[(2-methylpropan-2-yl)oxycarbonyl]indazole-7-carboxylic acid
CID 138754350
tert-butyl 5-(trifluoromethyl)-3,4-dihydropyrazole-2-carboxylate
CID 141437565
tert-butyl 23H-porphyrin-21-carboxylate
CID 151417779
tert-butyl 4-(3-methylbutan-2-yl)imidazole-1-carboxylate
CID 153447175
tert-butyl 3-aminoazepine-1-carboxylate
CID 141121175
tert-butyl 6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 175484015
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 1,2,6-thiadiazine-2-carboxylate
CID 174556510
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate
CID 178024038
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid (CID 174980838) is 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid is CC(C)(C)OC(=O)N1C=C(C(=O)O)C=CC=N1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid?
The InChIKey is KPVKGISUWWJJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-7-8(9(14)15)5-4-6-12-13/h4-7H,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]diazepine-4-carboxylic acid is sourced from PubChem (CID 174980838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).